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ChemSpider ID: |
3356
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Empirical Formula: |
C15H21N3O3S
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Molecular Weight: |
323.4105
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Nominal Mass: |
323
Da
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Average Mass: |
323.4105
Da
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Monoisotopic Mass: |
323.130362
Da
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Systematic Name: |
N-(hexahydrocyclopenta[c]pyrrol-2(1H)-ylcarbamoyl)-4-methylbenzenesulfonamide
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SMILES: |
O=S(=O)(c1ccc(cc1)C)NC(=O)NN3CC2CCCC2C3
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InChI: |
InChI=1/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
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InChIKey: |
BOVGTQGAOIONJV-UHFFFAOYAB
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Std. InChI: |
InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
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Std. InChIKey: |
BOVGTQGAOIONJV-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
1-(3-Azabicyclo[3.3.0]oct-3-yl)-3-(p-tolylsulfonyl)urea
1-(Hexahydrocyclopenta[c]pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)urea
Benzenesulfonamide, N-(((hexahydrocyclopenta(c)pyrrol-2(1H)-yl)amino)carbonyl)-4-methyl-
benzenesulfonamide, N-[[(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)amino]carbonyl]-4-methyl-
N-(4-Methylbenzenesulfonyl)-N'-(3-azabicyclo[3.3.0]oct-3-yl)urea
N-(Hexahydrocyclopenta[c]pyrrol-2(1H)-ylcarbamoyl)-4-methylbenzenesulfonamide
N-[(hexahydrocyclopenta[c]pyrrol-2(1H)-ylamino)carbonyl]-4-methylbenzenesulfonamide
N-[[(Hexahydrocyclopenta[c]pyrrol-2(1H)-yl)amino]carbonyl]-4-methylbenzenesulfonamide
1-(3-azabicyclo(3.3.0)oct-3-yl)-3-(p-tolylsulfonyl)urea
1-(3-azabicyclo[3.3.0]oct-3-yl)-3-(4-methylphenyl)sulfonyl-urea
More...
1-(3-Azabicyclo[3.3.0]oct-3-yl)-3-p-tolylsulphonylurea
1-(hexahydrocyclopenta(c)pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)urea
1657836
[Beilstein]
21187-98-4
[RN]
244-260-5
[EINECS/ELINCS]
337376-15-5
[RN]
Diabrezide;
Diamicron
[Wiki]
Gliclazida
[Spanish]
Gliclazida [INN-Spanish]
Gliclazide
[Wiki]
Gliclazide (JAN)
Gliclazide [BAN:DCF:INN:JAN]
Gliclazidum
[Latin]
Gliclazidum [INN-Latin]
Glimicron
Glimicron (TN)
N-(4-Methylbenzenesulfonyl)-N'-(3-azabicyclo(3.3.0)oct-3-yl)urea
Nordialex
Urea, 1-(hexahydrocyclopenta(c)pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)-
Less...
Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
BRN 1657836
CHEBI:31654
D01599
DivK1c_006966
G2167_SIGMA
KBio1_001910
KBio2_001958
KBio2_004526
KBio2_007094
KBio3_002806
More...
KBioGR_001096
KBioSS_001958
Prestwick_869
Prestwick0_000558
Prestwick1_000558
S 1702
S 852
SE 1702
SPBio_002556
SpecPlus_000870
Spectrum_001478
Spectrum3_001862
Spectrum4_000598
Less...
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 489.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 207.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.23E-009 (Modified Grain method)
MP (exp database): 181 deg C
Subcooled liquid VP: 5.2E-008 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 138.4
log Kow used: 2.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 545.06 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Hydrazines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.95E-013 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.782E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.12 (KowWin est)
Log Kaw used: -10.488 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.608
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6482
Biowin2 (Non-Linear Model) : 0.2676
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4096 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3126 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4251
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4386
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.93E-006 Pa (5.2E-008 mm Hg)
Log Koa (Koawin est ): 12.608
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.433
Octanol/air (Koa) model: 0.995
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.94
Mackay model : 0.972
Octanol/air (Koa) model: 0.988
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.5703 E-12 cm3/molecule-sec
Half-Life = 0.474 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.687 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.267E+004
Log Koc: 4.103
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.932 (BCF = 8.556)
log Kow used: 2.12 (estimated)
Volatilization from Water:
Henry LC: 7.95E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.324E+009 hours (5.518E+007 days)
Half-Life from Model Lake : 1.445E+010 hours (6.02E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.37 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.27 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.13e-005 11.4 1000
Water 21 900 1000
Soil 78.9 1.8e+003 1000
Sediment 0.094 8.1e+003 0
Persistence Time: 1.48e+003 hr
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